编译vasp方法类似,编译环境的安装参考Intel Parallel Studio XE 编译VASP,只需要安装Intel Parallel Studio XE即可,安装运行遇到的其他问题和本文相关命令的解释见Intel Parallel Studio XE 编译VASP
安装Intel Parallel Studio XE
略
编译siesta
下载后
siesta-4.1-b1-intel/Obj$ cd Obj
siesta-4.1-b1-intel/Obj$ ../Src/obj_setup.sh
*** Compilation setup done.
*** Remember to copy an arch.make file or run configure as:
../Src/configure [configure_options]
#制定编译器,生成arch.make
siesta-4.1-b1-intel/Obj$ ../Src/configure --enable-mpi FC=ifort CC=ifort MPIFC=mpiifort
修改arch.make设置mkl数学库
MKL_PATH = /opt/intel/compilers_and_libraries_2018.0.128/linux/mkl/lib/intel64
#oneapi时, MKL_PATH=/opt/intel/oneapi/mkl/2021.1.1/lib/intel64/
BLAS_LIBS=-L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lmkl_blacs_intelmpi_lp64 -lmkl_scalapack_lp64
LAPACK_LIBS=
BLACS_LIBS=
SCALAPACK_LIBS=
然后
make
如遇报错
SIESTA: dc_lapack.a has been deprecated in favor of:
COMP_LIBS += libsiestaLAPACK.a
Please update your arch.make file accordingly...
Makefile:437: recipe for target 'dc_lapack.a' failed
make: *** [dc_lapack.a] Error 1
修改arch.make
#COMP_LIBS=dc_lapack.a
COMP_LIBS += libsiestaLAPACK.a
测试
以siesta-4.1为例,根目录有Tests文件夹,里面有示例
修改Tests/test.mk
设置并行核数和siesta地址
MPI=mpirun -np 2
SIESTA=<siesta的编译目录>/Obj/siesta
进如Tests内的任一示例目录
make
结果分析
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